****************************************** * eDFT: density-functional for ensembles * ****************************************** ---------------------- Number of atoms 2 ---------------------- ---------------------- Number of spin-up electron 1 Number of spin-down electron 1 Total number of electron 2 ---------------------- ---------------------- Number of core electron 0 Number of Rydberg electron 0 ---------------------- ------------------ Molecular geometry ------------------ Atom n. 1 Z = 1.0000000000 Atom coordinates: 0.0000000000 0.0000000000 0.0000000000 Atom n. 2 Z = 1.0000000000 Atom coordinates: 0.0000000000 0.0000000000 1.4000000000 ------------------ Nuclear repulsion energy = 0.7142857143 ------------------ Gaussian basis set ------------------ Atom n. 1 number of shells 9 ------------------ s-type shell with K = 3 Exponents Contraction 33.8700000000 0.0060680000 5.0950000000 0.0453080000 1.1590000000 0.2028220000 s-type shell with K = 1 Exponents Contraction 0.3258000000 1.0000000000 s-type shell with K = 1 Exponents Contraction 0.1027000000 1.0000000000 s-type shell with K = 1 Exponents Contraction 0.0252600000 1.0000000000 p-type shell with K = 1 Exponents Contraction 1.4070000000 1.0000000000 p-type shell with K = 1 Exponents Contraction 0.3880000000 1.0000000000 p-type shell with K = 1 Exponents Contraction 0.1020000000 1.0000000000 d-type shell with K = 1 Exponents Contraction 1.0570000000 1.0000000000 d-type shell with K = 1 Exponents Contraction 0.2470000000 1.0000000000 ------------------ Atom n. 2 number of shells 9 ------------------ s-type shell with K = 3 Exponents Contraction 33.8700000000 0.0060680000 5.0950000000 0.0453080000 1.1590000000 0.2028220000 s-type shell with K = 1 Exponents Contraction 0.3258000000 1.0000000000 s-type shell with K = 1 Exponents Contraction 0.1027000000 1.0000000000 s-type shell with K = 1 Exponents Contraction 0.0252600000 1.0000000000 p-type shell with K = 1 Exponents Contraction 1.4070000000 1.0000000000 p-type shell with K = 1 Exponents Contraction 0.3880000000 1.0000000000 p-type shell with K = 1 Exponents Contraction 0.1020000000 1.0000000000 d-type shell with K = 1 Exponents Contraction 1.0570000000 1.0000000000 d-type shell with K = 1 Exponents Contraction 0.2470000000 1.0000000000 ------------------ Number of shells 18 ------------------ ------------------ Number of basis functions 50 ------------------ ---------------------------------------------------------- Number of states in ensemble = 2 ---------------------------------------------------------- ---------------------------------------------------------- Ensemble weights ---------------------------------------------------------- 1 1 0.82500000 2 0.17500000 Nuclear Coordinates (Angstrom) ------------------------------ ----------------------------------------------------------------------- Center Atomic Element Coordinates (Angstroms) Number X Y Z ----------------------------------------------------------------------- 1 1 H 0.000000 0.000000 0.000000 2 1 H 0.000000 0.000000 0.740848 ----------------------------------------------------------------------- Nuclear repulsion : 0.714285662548 Atomic Basis set ---------------- ----------------------------------------------------------------------- # Angular Coordinates (Bohr) Exponents Coefficients Momentum X Y Z ----------------------------------------------------------------------- 1-4 S 0.0000 0.0000 0.0000 3.38700000e+01 6.06800000e-03 5.09500000e+00 4.53080000e-02 1.15900000e+00 2.02822000e-01 3.25800000e-01 1.00000000e+00 1.02700000e-01 1.00000000e+00 2.52600000e-02 1.00000000e+00 ----------------------------------------------------------------------- 5-13 P 0.0000 0.0000 0.0000 1.40700000e+00 1.00000000e+00 3.88000000e-01 1.00000000e+00 1.02000000e-01 1.00000000e+00 ----------------------------------------------------------------------- 14-25 D 0.0000 0.0000 0.0000 1.05700000e+00 1.00000000e+00 2.47000000e-01 1.00000000e+00 ----------------------------------------------------------------------- 26-29 S 0.0000 0.0000 1.4000 3.38700000e+01 6.06800000e-03 5.09500000e+00 4.53080000e-02 1.15900000e+00 2.02822000e-01 3.25800000e-01 1.00000000e+00 1.02700000e-01 1.00000000e+00 2.52600000e-02 1.00000000e+00 ----------------------------------------------------------------------- 30-38 P 0.0000 0.0000 1.4000 1.40700000e+00 1.00000000e+00 3.88000000e-01 1.00000000e+00 1.02000000e-01 1.00000000e+00 ----------------------------------------------------------------------- 39-50 D 0.0000 0.0000 1.4000 1.05700000e+00 1.00000000e+00 2.47000000e-01 1.00000000e+00 ----------------------------------------------------------------------- 171 significant shell pairs computed in 0.013918 seconds 1 2 3 4 7 10 13 19 25 26 27 28 29 32 35 38 44 Computed ERIs in 1.027461 seconds Scaling integrals by 1.0000000000000000 Total CPU time for reading integrals = 0.410 seconds Lowdin orthogonalization ---------------------------------------------------------- Quadrature grid: SG-1 ---------------------------------------------------------- Radial precision = 0.1E-06 Number of radial points = 86 Number of angular points = 194 Total number of points = 16684 ************************************************ * Restricted Kohn-Sham calculation * * *** for ensembles *** * ************************************************ ******************************************************************* * EXCHANGE RUNG * ******************************************************************* * 1st rung of Jacob's ladder: local-density approximation (LDA) * * You have selected the following functional: RS51 * ******************************************************************* ******************************************************************* * CORRELATION RUNG * ******************************************************************* * 1st rung of Jacob's ladder: local-density approximation (LDA) * * You have selected the following functional: RVWN5 * ******************************************************************* ------------------------------------------------------------------------------------------ | # | E(KS) | Ex(KS) | Ec(KS) | Conv | nEl | ------------------------------------------------------------------------------------------ | 1 | 15.9108797168 | -0.7339354780 | -0.1026533863 | 0.062329 | 2.000016 | | 2 | -0.9904852267 | -0.4621292855 | -0.0833746479 | 0.038232 | 2.000000 | | 3 | -0.9942844696 | -0.4785193049 | -0.0851048429 | 0.015467 | 2.000000 | | 4 | -0.9951242325 | -0.4877285693 | -0.0861900869 | 0.001380 | 2.000000 | | 5 | -0.9951320312 | -0.4887234852 | -0.0863090814 | 0.000024 | 2.000000 | | 6 | -0.9951320400 | -0.4887234947 | -0.0863102816 | 0.000003 | 2.000000 | ------------------------------------------------------------------------------------------ ------------------------------------------------- Summary ------------------------------------------------- One-electron energy: -2.2356110977 au Kinetic energy: 1.0561245777 au Potential energy: -3.2917356754 au ------------------------------------------------- Two-electron energy: 0.5261933434 au Coulomb energy: 1.1012271197 au Exchange energy: -0.4887234947 au Correlation energy: -0.0863102816 au ------------------------------------------------- Electronic energy: -1.7094177543 au Nuclear repulsion: 0.7142857143 au Kohn-Sham energy: -0.9951320400 au ------------------------------------------------- KS HOMO energy: -12.720097 eV KS LUMO energy: -0.996599 eV KS HOMO-LUMO gap: 11.723498 eV ------------------------------------------------- ----------------------------------------- Kohn-Sham orbital coefficients ----------------------------------------- 1 2 3 4 5 1 -0.85063520 -0.28990810 0.15597159 -0.25928306 0.00000000 2 -0.28546806 -0.17135661 0.02781779 0.58997884 0.00000000 3 -0.10812924 1.53497703 0.40208230 4.38039348 0.00000000 4 -0.00177612 -2.77060491 -0.65099436 5.19110423 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-0.00000000 -0.00000000 41 0.07260442 1.28783666 0.00000000 0.00000000 0.00000000 42 0.00000000 0.00000000 -1.77420919 -0.45280332 -0.83746068 43 -1.28783668 0.07260442 0.00000000 0.00000000 0.00000000 44 0.00000000 0.00000000 -0.64359898 1.24951223 -3.60281843 45 0.00000000 0.00000000 -3.24887706 -0.17514515 -1.00461905 46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 47 -0.01787817 -0.31711801 0.00000000 0.00000000 0.00000000 48 0.00000000 0.00000000 -3.24887713 -0.17514516 -1.00461905 49 0.31711803 -0.01787817 0.00000000 0.00000000 0.00000000 50 0.00000000 0.00000000 -1.35427418 0.11884417 -1.84814665 --------------------------------------- Kohn-Sham orbital energies --------------------------------------- 1 1 -0.46745493 2 -0.03662434 3 -0.01515884 4 0.05140678 5 0.06599210 6 0.06599211 7 0.15741683 8 0.19227633 9 0.19227633 10 0.21554160 11 0.26887191 12 0.38166025 13 0.58414465 14 0.58414468 15 0.63088028 16 0.65280403 17 0.65280421 18 0.69886324 19 0.69886325 20 0.77648918 21 0.84248568 22 0.86566832 23 0.86566837 24 0.87594128 25 0.87594130 26 1.03690833 27 1.52067081 28 1.64717177 29 1.64717194 30 2.04082934 31 2.52864185 32 2.69211365 33 3.13684534 34 3.13684563 35 3.17235832 36 3.17235952 37 3.80649293 38 3.97201094 39 3.97201305 40 3.98093802 41 3.98093823 42 4.07065530 43 4.07065548 44 4.70944808 45 5.09192723 46 5.28302893 47 5.28302937 48 5.29725037 49 5.52547946 50 9.43232320 ------------------------------------------------- ENSEMBLE ENERGIES ------------------------------------------------- Ensemble energy: -0.9951320400 au GIC Ensemble energy: -0.9039728687 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL KINETIC ENERGIES ------------------------------------------------- Kinetic energy state 1: 1.1955349447 au Kinetic energy state 2: 0.3989042765 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL POTENTIAL ENERGIES ------------------------------------------------- Potential energy state 1: -3.7182649635 au Potential energy state 2: -1.2809547458 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL HARTREE ENERGIES ------------------------------------------------- Hartree energy state 1: 1.3543397660 au Hartree energy state 2: 0.4288913372 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL EXCHANGE ENERGIES ------------------------------------------------- Exchange energy state 1: -0.5773530641 au Exchange energy state 2: -0.0708983820 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL CORRELATION ENERGIES ------------------------------------------------- Correlation energy state 1: -0.0951248926 au Correlation energy state 2: -0.0447556867 au ------------------------------------------------- ------------------------------------------------- ENSEMBLE DERIVATIVE CONTRIBUTIONS ------------------------------------------------- x ensemble derivative state 1: 0.0000000000 au c ensemble derivative state 1: 0.0000000000 au xc ensemble derivative state 1: 0.0000000000 au x ensemble derivative state 2: 0.0000000000 au c ensemble derivative state 2: 0.0000000000 au xc ensemble derivative state 2: 0.0000000000 au ------------------------------------------------- ------------------------------------------------- INDIVIDUAL AND EXCITATION ENERGIES ------------------------------------------------- Individual energy state 1: -1.1265824952 au Individual energy state 2: 0.1454725134 au ------------------------------------------------- Excitation energy 1 -> 2: 1.2720550086 au x energy contribution : 0.5064546822 au c energy contribution : 0.0503692059 au xc energy contribution : 0.5568238880 au x ensemble derivative : 0.0000000000 au c ensemble derivative : 0.0000000000 au xc ensemble derivative : 0.0000000000 au ------------------------------------------------- Excitation energy 1 -> 2: 34.6143798789 eV x energy contribution : 13.7813338578 eV c energy contribution : 1.3706159047 eV xc energy contribution : 15.1519497626 eV x ensemble derivative : 0.0000000000 eV c ensemble derivative : 0.0000000000 eV xc ensemble derivative : 0.0000000000 eV ------------------------------------------------- Total CPU time for GOC-RKS = 39.641 seconds